Abstract
We present an ab initio investigation of the structural and electronic properties of the (0001) surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of tetrahedral units, with three-membered and six-membered rings that do not exist in bulk The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of under pressure, namely the disappearance of the gap between Si-O bonding and O nonbonding states.
- Received 4 October 1999
DOI:https://doi.org/10.1103/PhysRevB.61.13250
©2000 American Physical Society